Information card for entry 2021003

Structure parameters

• Common name: 4,4'-(Ethane-1,2-diyl)dipyridinium bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
• Formula: C16 H14 Cu N2 O8
• Calculated formula: C16 H14 Cu N2 O8
• SMILES: [Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[nH+]1ccc(cc1)CCc1cc[nH+]cc1
• Title of publication: Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations
• Authors of publication: Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 3.8486 ± 0.0001 Å
• b: 10.238 ± 0.0003 Å
• c: 10.608 ± 0.0004 Å
• α: 109.382 ± 0.002°
• β: 95.641 ± 0.002°
• γ: 97.93 ± 0.002°
• Cell volume: 385.85 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes